The use of XANES and ELNES for the Characterisation of Stabilised Zirconia
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The use of XANES and ELNES for the Characterisation of Stabilised Zirconia. David W. McComb1, Sergei Ostanin1,2, Dimitris Vlachos1,2, Alan J. Craven2, Michael W. Finnis3, Anthony T. Paxton3 and Ali Alavi4 1 Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, UK 2 Department of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ, UK 3 Department of Physics, Queen's University, Belfast, UK 4 Department of Chemistry, University of Cambridge, Cambridge, UK ABSTRACT The electron energy-loss near-edge structure (ELNES) and x-ray absorption near-edge structure (XANES) at the oxygen K-edge has been investigated in a range of yttria-stabilised zirconia (YSZ) materials. Analysis of near-edge structure reveals that both the crystallographic phase and the metal fraction of yttrium present can be determined directly from the oxygen Kedge data. Simulation of the ELNES/XANES was achieved using a pseudopotential based method to obtain the relaxed atomic coordinates combined with full-potential LMTO method to calculate the electronic structure.
INTRODUCTION Pure ZrO2 exhibits three well-defined polymorphs at ambient pressure: monoclinic (m-) (
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